Highly Accurate CCSDT(Q)/CBS Reaction Barrier Heights for a Diverse Set of Transition Structures: Basis Set Convergence and Cost-Effective Approaches for Estimating Post-CCSD(T) Contributions-Reference-Cited by-同舟云学术

Highly Accurate CCSDT(Q)/CBS Reaction Barrier Heights for a Diverse Set of Transition Structures: Basis Set Convergence and Cost-Effective Approaches for Estimating Post-CCSD(T) Contributions

Published:2019-07-16 Issue:31 Volume:123 Page:6720-6732
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Karton Amir¹^ORCID

Affiliation:

1. School of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia

Funder

Australian Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b04611

Reference80 articles.

1. Many – Body Methods in Chemistry and Physics

2. DeYonker, N.; Cundari, T. R.; Wilson, A. K. Advances in the Theory of Atomic and Molecular Systems (Progress in Theoretical Chemistry and Physics); Springer Netherlands: Dordrecht, 2009; Vol. 19, pp 197–224.

3. Chapter 3 Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches

4. Coupled-cluster theory in quantum chemistry

5. Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

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